2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide

• ChemBase编号: 447009
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(N2CCOCC2)cc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c27-21(15-20-22(28)23-9-10-26(20)19-3-1-2-4-19)24-16-17-5-7-18(8-6-17)25-11-13-29-14-12-25/h5-8,19-20H,1-4,9-16H2,(H,23,28)(H,24,27)
• InChIKey: MEGOKMPVBGAYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[4-(4-morpholinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.315584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85978544
• LogD (pH = 7.4): 0.814157
• Log P: 1.2257655
• 摩尔折射率: 112.5997 cm^3
• 极化性: 43.38719 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.06
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6